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| CAS No.: | 120014-30-4 |
|---|---|
| Name: | 5,6-Dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C17H23NO3 |
| Molecular Weight: | 289.375 |
| Synonyms: | 5,6-Dimethoxy-2-(pyridine-4-Yl)Methylene-Indan-1-one base;5,6-Dimethoxy-2-(piperidin-4-yl)methyl-indan-1-one;5,6-Dimethoxy-2-(pyridin-4-Yl)Methyleneindan-1-one;5,6-Dimethoxy-2-(pyridin-4-yl)-Methyleneindan-1-one;4-[(5,6-Dimethoxy-1-indanone) -2-methyl] piperidine;4-[(5,6-Dimethoxy-1-indanon-2-yl) methyl] piperidine; |
| Density: | 1.116 g/cm3 |
| Melting Point: | 258-260°C (dec.) |
| Boiling Point: | 454.109 °C at 760 mmHg |
| Flash Point: | 228.437 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 47.56000 |
| LogP: | 2.77730 |
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- 5156-58-1N-(1-Benzyl-4-pipperidinyl)-N-phenylpropanamide HCl
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- 50288-62-5threo-Phenyl-2-piperidyl acetamide
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 47087-37-6Z-D-Glu-OMe
- 1219080-61-1IMIDAZOLE-2-BORONIC ACID
- 4803-57-0
2-(pyridin-4-yl)methyl-5,6-dimethoxy-1-indanone
- 120014-30-4
debenzyldonepezil
| Conditions | Yield |
|---|---|
| With hydrogen; platinum(IV) oxide In methanol; acetic acid at 20℃; under 2311.54 Torr; for 6h; | 99% |
| With palladium on activated charcoal; hydrogen; acetic acid In methanol | 74% |
| With 5% Pd(II)/C(eggshell); hydrogen; sodium acetate; acetic acid In methanol; dichloromethane at 70 - 75℃; under 4413.43 - 5149.01 Torr; for 10h; | 70% |
- 120014-06-4
donepezil
- 120014-30-4
debenzyldonepezil
| Conditions | Yield |
|---|---|
| With ammonium formate; palladium 10% on activated carbon In methanol at 20℃; for 3h; Heating / reflux; | 97% |
| With hydrogen In methanol at 20℃; under 760.051 Torr; for 72h; |
- 861675-47-0
5,6-dimethoxy-2-(4-piperidinylmethyl)-indan-1-one acetate
- 120014-30-4
debenzyldonepezil
| Conditions | Yield |
|---|---|
| In water pH=13; | 95.3% |
- 120014-30-4
debenzyldonepezil
| Conditions | Yield |
|---|---|
| Stage #1: (E)-tert-butyl 4-((5,6-dimethoxy-1-oxo-1H-inden-2(3H)-ylidene)methyl)piperidine-1-carboxylate With palladium 10% on activated carbon; hydrogen In tetrahydrofuran at 20℃; under 760.051 Torr; for 0.333333h; Stage #2: With hydrogenchloride In water; ethyl acetate at 20℃; for 3h; | 91% |
- 877606-65-0
(E)-5, 6-dimethoxy-2-(pyridin-4-ylmethylene)-2, 3-dihydro-1H-inden-1-one
A
- 4803-57-0
2-(pyridin-4-yl)methyl-5,6-dimethoxy-1-indanone
B
- 120014-30-4
debenzyldonepezil
| Conditions | Yield |
|---|---|
| With hydrogen; acetic acid; palladium on activated charcoal In methanol at 60 - 65℃; for 7h; | A n/a B 90% |
- 120014-30-4
debenzyldonepezil
| Conditions | Yield |
|---|---|
| With perchloric acid; 5% Pd(II)/C(eggshell); hydrogen In methanol; dichloromethane at 60 - 65℃; under 4781.22 Torr; for 10h; | 90% |
- 948550-60-5
tert-butyl 4-((2,3-dihydro-5,6-dimethoxy-1-oxo-1H-inden-2-yl)-methyl)piperidine-1-carboxylate
- 120014-30-4
debenzyldonepezil
| Conditions | Yield |
|---|---|
| Stage #1: tert-butyl 4-((2,3-dihydro-5,6-dimethoxy-1-oxo-1H-inden-2-yl)-methyl)piperidine-1-carboxylate With hydrogenchloride In ethyl acetate Stage #2: With sodium carbonate In water; ethyl acetate pH=~ 6; | 84% |
| With trifluoroacetic acid In dichloromethane at 0 - 20℃; for 4h; | 80% |
- 120014-30-4
debenzyldonepezil
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal; hydrogen In methanol; dichloromethane at 75 - 80℃; under 7355.72 Torr; for 8h; | 77% |
A
- 844694-83-3
4-((5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl)piperidine
B
- 120014-30-4
debenzyldonepezil
| Conditions | Yield |
|---|---|
| With perchloric acid; palladium 10% on activated carbon; hydrogen In methanol at 70 - 75℃; under 4413.43 - 5149.01 Torr; for 7h; | A 22% B 63% |
| Conditions | Yield |
|---|---|
| With trifuran-2-yl-phosphane; C42H32F3N2O2PPd; lithium hydroxide In neat (no solvent) at 100℃; for 48h; Schlenk technique; Sealed tube; Inert atmosphere; Green chemistry; chemoselective reaction; | 51% |
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Specification
The 5,6-Dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one with CAS registry number of 120014-30-4 is also known as 4-[(5,6-Dimethoxy-1-indanon-2-yl) methyl] piperidine. The IUPAC name is 5,6-Dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one. It belongs to product categories of (Intermediate of donepezil); Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Print Catalog. In addition, the formula is C17H23NO3 and the molecular weight is 289.37. This chemical can be used as intermediates of organic synthesis and pharmaceutical synthesis. It's also can be used for synthesis of donepezil.
Physical properties about 5,6-Dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one are: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.538; (13)Molar Refractivity: 81.013 cm3; (14)Molar Volume: 259.136 cm3; (15)Surface Tension: 39.601 dyne/cm; (16)Density: 1.117 g/cm3; (17)Flash Point: 228.437 °C; (18)Enthalpy of Vaporization: 71.363 kJ/mol; (19)Boiling Point: 454.109 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: COC1=C(C=C2C(=C1)CC(C2=O)CC3CCNCC3)OC
2. InChI: InChI=1S/C17H23NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h9-11,13,18H,3-8H2,1-2H3
3. InChIKey: PGBZORAISITZTF-UHFFFAOYSA-N